ethyl 3-acetyloxy-2-azidopentanoate

C9H15N3O4 — CID 12541113

IUPACethyl 3-acetyloxy-2-azidopentanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(CC)OC(C)=O
InChIInChI=1S/C9H15N3O4/c1-4-7(16-6(3)13)8(11-12-10)9(14)15-5-2/h7-8H,4-5H2,1-3H3
InChIKeyVMPMHPKLEONYRB-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.57
Rot. Bonds6

About ethyl 3-acetyloxy-2-azidopentanoate

ethyl 3-acetyloxy-2-azidopentanoate (PubChem CID 12541113) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethyl 3-acetyloxy-2-azidopentanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-2-azidopentanoate
PubChem CID12541113
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Nameethyl 3-acetyloxy-2-azidopentanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(CC)OC(C)=O
InChIInChI=1S/C9H15N3O4/c1-4-7(16-6(3)13)8(11-12-10)9(14)15-5-2/h7-8H,4-5H2,1-3H3
InChIKeyVMPMHPKLEONYRB-UHFFFAOYSA-N
XLogP1.57
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 3-acetyloxy-2-azidopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-2-azidopentanoate?
The IUPAC name of ethyl 3-acetyloxy-2-azidopentanoate (CID 12541113) is ethyl 3-acetyloxy-2-azidopentanoate.
What is the SMILES notation for ethyl 3-acetyloxy-2-azidopentanoate?
The canonical SMILES for ethyl 3-acetyloxy-2-azidopentanoate is CCOC(=O)C(N=[N+]=[N-])C(CC)OC(C)=O.
What is the InChIKey of ethyl 3-acetyloxy-2-azidopentanoate?
The InChIKey is VMPMHPKLEONYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-4-7(16-6(3)13)8(11-12-10)9(14)15-5-2/h7-8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-acetyloxy-2-azidopentanoate?
ethyl 3-acetyloxy-2-azidopentanoate has a molecular weight of 229.24 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-2-azidopentanoate is sourced from PubChem (CID 12541113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).